2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid

C16H22N2O5 — CID 143535003

IUPAC2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESCC(CCCN)C(=O)NC(Cc1ccc(O)c(=O)cc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-10(3-2-8-17)15(21)18-12(16(22)23)9-11-4-6-13(19)14(20)7-5-11/h4-7,10,12H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyCOBDOCMAZQZQBA-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.24
Rot. Bonds8

About 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid

2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid (PubChem CID 143535003) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
PubChem CID143535003
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESCC(CCCN)C(=O)NC(Cc1ccc(O)c(=O)cc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-10(3-2-8-17)15(21)18-12(16(22)23)9-11-4-6-13(19)14(20)7-5-11/h4-7,10,12H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyCOBDOCMAZQZQBA-UHFFFAOYSA-N
XLogP0.24
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid
CID 23652153
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
3-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18237018
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 104685369
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456573
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298585
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488912
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid (CID 143535003) is 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid.
What is the SMILES notation for 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The canonical SMILES for 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid is CC(CCCN)C(=O)NC(Cc1ccc(O)c(=O)cc1)C(=O)O.
What is the InChIKey of 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
The InChIKey is COBDOCMAZQZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(3-2-8-17)15(21)18-12(16(22)23)9-11-4-6-13(19)14(20)7-5-11/h4-7,10,12H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid?
2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methylpentanoyl)amino]-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)propanoic acid is sourced from PubChem (CID 143535003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).